# Semi-Equivariant Conditional Normalizing Flows

arXiv: https://arxiv.org/abs/2304.06779 · HTML: https://mlsanity.com/paper/2304.06779/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 24 of its 43 references that are in the map.
- First posted on arXiv 13 Apr 2023.

## Builds on (most cited first, 24 of 24)

- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Variational Inference with Normalizing Flows](https://mlsanity.com/paper/1505.05770/) (2015)
- [Density estimation using Real NVP](https://mlsanity.com/paper/1605.08803/) (2016)
- [Glow: Generative Flow with Invertible 1x1 Convolutions](https://mlsanity.com/paper/1807.03039/) (2018)
- [NICE: Non-linear Independent Components Estimation](https://mlsanity.com/paper/1410.8516/) (2014)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Equivariant Diffusion for Molecule Generation in 3D](https://mlsanity.com/paper/2203.17003/) (2022)
- [FFJORD: Free-form Continuous Dynamics for Scalable Reversible Generative Models](https://mlsanity.com/paper/1810.01367/) (2018)
- [Argmax Flows and Multinomial Diffusion: Learning Categorical Distributions](https://mlsanity.com/paper/2102.05379/) (2021)
- [Flow++: Improving Flow-Based Generative Models with Variational Dequantization and Architecture Design](https://mlsanity.com/paper/1902.00275/) (2019)
- [Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem](https://mlsanity.com/paper/2206.04119/) (2022)
- [How to train your neural ODE: the world of Jacobian and kinetic regularization](https://mlsanity.com/paper/2002.02798/) (2020)
- [Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules](https://mlsanity.com/paper/1906.00957/) (2019)
- [E(n) Equivariant Normalizing Flows](https://mlsanity.com/paper/2105.09016/) (2021)
- [A 3D Generative Model for Structure-Based Drug Design](https://mlsanity.com/paper/2203.10446/) (2022)
- [EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction](https://mlsanity.com/paper/2202.05146/) (2022)
- [Generating 3D Molecules for Target Protein Binding](https://mlsanity.com/paper/2204.09410/) (2022)
- [Independent SE(3)-Equivariant Models for End-to-End Rigid Protein Docking](https://mlsanity.com/paper/2111.07786/) (2021)
- [Learning Differential Equations that are Easy to Solve](https://mlsanity.com/paper/2007.04504/) (2020)
- [Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models](https://mlsanity.com/paper/2110.15200/) (2021)
- [STEER: Simple Temporal Regularization For Neural ODEs](https://mlsanity.com/paper/2006.10711/) (2020)
- [MALI: A memory efficient and reverse accurate integrator for Neural ODEs](https://mlsanity.com/paper/2102.04668/) (2021)
- [Continuous-Time Flows for Efficient Inference and Density Estimation](https://mlsanity.com/paper/1709.01179/) (2017)
- [High-Dimensional Probability Estimation with Deep Density Models](https://mlsanity.com/paper/1302.5125/) (2013)

## Abstract (arXiv)

We study the problem of learning conditional distributions of the form p(G | hat G), where G and hat G are two 3D graphs, using continuous normalizing flows. We derive a semi-equivariance condition on the flow which ensures that conditional invariance to rigid motions holds. We demonstrate the effectiveness of the technique in the molecular setting of receptor-aware ligand generation.